1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-, calcium salt (2:1)

CAS Registry Number®

34428-50-7
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CAS Name

1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-, calcium salt (2:1)

Molecular Formula

C7H8N4O2.1/2Ca

Cite this Page

1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-, calcium salt (2:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=34428-50-7 (retrieved 2024-09-21) (CAS RN: 34428-50-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C7H8N4O2.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h3H,1-2H3,(H,9,12,13);

InChIKey

InChIKey=ZRMDPUXBTGYVAR-UHFFFAOYSA-N

SMILES

CN1C2=C(C(=O)NC1=O)N(C)C=N2.[Ca]

Canonical SMILES

[Ca].O=C1NC(=O)N(C=2N=CN(C12)C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-, calcium salt (2:1)
  • Theobromine, calcium salt (2:1)